BioLiP

PDB

BioLiP

PDB CCD ID:

D9V

Number of entries in BioLiP:

Chemical formula:

C16 H24 N2 O4

InChI:

InChI=1S/C16H24N2O4/c19-15-13(17-9-11-5-4-8-20-11)12-10-21-16(22-12)14(15)18-6-2-1-3-7-18/h4-5,8,12-17,19H,1-3,6-7,9-10H2/t12-,13-,14-,15+,16-/m1/s1

InChIKey:

UGNVVIUBNSMYSH-DGXTUMSLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(oc1)CNC2C3COC(O3)C(C2O)N4CCCCC4
CACTVS 3.385	O[CH]1[CH](NCc2occc2)[CH]3CO[CH](O3)[CH]1N4CCCCC4
CACTVS 3.385	O[C@H]1[C@H](NCc2occc2)[C@H]3CO[C@H](O3)[C@@H]1N4CCCCC4
OpenEye OEToolkits 2.0.6	c1cc(oc1)CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCCCC4
ACDLabs 12.01	OC3C(NCc1occc1)C4COC(C3N2CCCCC2)O4

Name:

(1S,2S,3S,4R,5R)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

ChEMBL:

CHEMBL4938972

ZINC:

ZINC000012529615

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).